REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2f4w_1_A DATA FIRST_RESID 12 DATA SEQUENCE TATQRLKQDY LRIKKDPVPY ICAEPLPSNI LEWHYVVRGP EMTPYEGGYY DATA SEQUENCE HGKLIFPREF PFKPPSIYMI TPNGRFKCNT RLCXXXXXXX XXXWNPAWSV DATA SEQUENCE STILTGLLSF MVEKGPTLGS IETSDFTKRQ LAVQSLAFNL KDKVFCELFP DATA SEQUENCE EVVEEIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.768 174.700 0.113 0.000 1.109 12 T CA 0.000 62.167 62.100 0.111 0.000 1.349 12 T CB 0.000 68.920 68.868 0.086 0.000 0.612 13 A N 2.068 124.976 122.820 0.147 0.000 1.892 13 A HA -0.121 4.089 4.320 -0.184 0.000 0.218 13 A C 2.429 180.107 177.584 0.156 0.000 1.188 13 A CA 2.955 55.116 52.037 0.206 0.000 0.631 13 A CB -1.241 17.899 19.000 0.234 0.000 0.822 13 A HN 1.090 nan 8.150 nan 0.000 0.447 14 T N -2.496 112.127 114.554 0.116 0.000 2.867 14 T HA -0.175 4.064 4.350 -0.184 0.000 0.268 14 T C 1.852 176.606 174.700 0.090 0.000 1.057 14 T CA 1.634 63.790 62.100 0.094 0.000 1.136 14 T CB -0.400 68.514 68.868 0.076 0.000 0.874 14 T HN 0.604 nan 8.240 nan 0.000 0.466 15 Q N -0.149 119.701 119.800 0.084 0.000 2.123 15 Q HA 0.113 4.342 4.340 -0.184 0.000 0.199 15 Q C 2.719 178.768 176.000 0.082 0.000 0.966 15 Q CA 0.736 56.584 55.803 0.075 0.000 0.845 15 Q CB -0.063 28.713 28.738 0.063 0.000 0.907 15 Q HN 0.232 nan 8.270 nan 0.000 0.439 16 R N 0.580 121.131 120.500 0.084 0.000 2.092 16 R HA -0.018 4.212 4.340 -0.184 0.000 0.231 16 R C 2.038 178.415 176.300 0.129 0.000 1.119 16 R CA 1.009 57.160 56.100 0.084 0.000 0.970 16 R CB -0.414 29.912 30.300 0.044 0.000 0.864 16 R HN 0.313 nan 8.270 nan 0.000 0.440 17 L N 0.166 121.465 121.223 0.126 0.000 2.109 17 L HA -0.100 4.130 4.340 -0.184 0.000 0.207 17 L C 2.303 179.351 176.870 0.297 0.000 1.086 17 L CA 1.130 56.041 54.840 0.119 0.000 0.760 17 L CB -0.256 41.819 42.059 0.025 0.000 0.910 17 L HN 0.069 nan 8.230 nan 0.000 0.437 18 K N -0.152 120.371 120.400 0.206 0.000 2.032 18 K HA -0.229 3.981 4.320 -0.184 0.000 0.209 18 K C 2.169 178.909 176.600 0.234 0.000 1.048 18 K CA 1.544 57.953 56.287 0.203 0.000 0.927 18 K CB -0.123 32.448 32.500 0.119 0.000 0.712 18 K HN 0.371 nan 8.250 nan 0.000 0.441 19 Q N 0.620 120.523 119.800 0.172 0.000 2.061 19 Q HA -0.193 4.036 4.340 -0.184 0.000 0.204 19 Q C 1.653 177.759 176.000 0.177 0.000 0.984 19 Q CA 1.525 57.414 55.803 0.144 0.000 0.846 19 Q CB -0.153 28.641 28.738 0.094 0.000 0.902 19 Q HN 0.285 nan 8.270 nan 0.000 0.421 20 D N -0.252 120.269 120.400 0.202 0.000 2.182 20 D HA -0.159 4.370 4.640 -0.184 0.000 0.201 20 D C 1.500 178.026 176.300 0.378 0.000 0.986 20 D CA 0.874 54.998 54.000 0.206 0.000 0.847 20 D CB -0.195 40.649 40.800 0.073 0.000 0.942 20 D HN 0.249 nan 8.370 nan 0.000 0.467 21 Y N 1.146 121.678 120.300 0.387 0.000 2.133 21 Y HA -0.101 4.408 4.550 -0.068 0.000 0.287 21 Y C 2.102 178.116 175.900 0.190 0.000 1.134 21 Y CA 1.235 59.561 58.100 0.377 0.000 1.133 21 Y CB -0.475 38.100 38.460 0.192 0.000 0.987 21 Y HN -0.095 nan 8.280 nan 0.000 0.502 22 L N 0.102 121.405 121.223 0.134 0.000 2.042 22 L HA -0.267 3.962 4.340 -0.184 0.000 0.210 22 L C 2.758 179.620 176.870 -0.014 0.000 1.076 22 L CA 1.957 56.801 54.840 0.008 0.000 0.749 22 L CB -0.714 41.391 42.059 0.077 0.000 0.893 22 L HN 0.165 nan 8.230 nan 0.000 0.432 23 R N 0.783 121.314 120.500 0.051 0.000 2.081 23 R HA -0.176 4.054 4.340 -0.184 0.000 0.235 23 R C 2.329 178.648 176.300 0.032 0.000 1.131 23 R CA 1.695 57.822 56.100 0.045 0.000 0.960 23 R CB -0.291 30.052 30.300 0.070 0.000 0.856 23 R HN 0.364 nan 8.270 nan 0.000 0.436 24 I N 0.783 121.386 120.570 0.056 0.000 2.546 24 I HA -0.188 3.871 4.170 -0.184 0.000 0.255 24 I C 1.555 177.665 176.117 -0.011 0.000 1.163 24 I CA 1.040 62.378 61.300 0.063 0.000 1.457 24 I CB 0.090 38.194 38.000 0.173 0.000 1.092 24 I HN 0.080 nan 8.210 nan 0.000 0.434 25 K N 0.693 121.020 120.400 -0.121 0.000 2.167 25 K HA -0.136 4.073 4.320 -0.184 0.000 0.203 25 K C 1.957 178.506 176.600 -0.085 0.000 1.052 25 K CA 0.930 57.116 56.287 -0.169 0.000 0.956 25 K CB -0.272 31.999 32.500 -0.381 0.000 0.735 25 K HN 0.303 nan 8.250 nan 0.000 0.451 26 K N 0.715 121.079 120.400 -0.060 0.000 2.062 26 K HA -0.115 4.094 4.320 -0.184 0.000 0.205 26 K C -0.035 176.557 176.600 -0.012 0.000 1.051 26 K CA 1.278 57.548 56.287 -0.028 0.000 0.941 26 K CB 0.197 32.688 32.500 -0.015 0.000 0.719 26 K HN -0.122 nan 8.250 nan 0.000 0.440 27 D N 1.001 121.399 120.400 -0.003 0.000 2.502 27 D HA 0.268 4.797 4.640 -0.184 0.000 0.301 27 D C -2.627 173.682 176.300 0.015 0.000 1.202 27 D CA -2.282 51.722 54.000 0.007 0.000 0.878 27 D CB 1.008 41.816 40.800 0.013 0.000 1.062 27 D HN -0.013 nan 8.370 nan 0.000 0.499 28 P HA 0.070 nan 4.420 nan 0.000 0.270 28 P C -0.359 176.957 177.300 0.026 0.000 1.227 28 P CA -0.454 62.662 63.100 0.027 0.000 0.788 28 P CB 0.708 32.420 31.700 0.020 0.000 0.926 29 V N -2.256 117.683 119.914 0.042 0.000 2.815 29 V HA 0.649 4.658 4.120 -0.184 0.000 0.314 29 V C -2.588 173.519 176.094 0.022 0.000 1.064 29 V CA -2.952 59.368 62.300 0.033 0.000 0.952 29 V CB 0.827 32.678 31.823 0.046 0.000 1.020 29 V HN 0.320 nan 8.190 nan 0.000 0.439 30 P HA 0.221 nan 4.420 nan 0.000 0.264 30 P C -0.702 176.615 177.300 0.029 0.000 1.183 30 P CA 0.678 63.702 63.100 -0.127 0.000 0.763 30 P CB -0.265 31.354 31.700 -0.136 0.000 0.807 31 Y N -0.926 119.402 120.300 0.047 0.000 4.916 31 Y HA -0.226 4.212 4.550 -0.186 0.000 0.247 31 Y C 0.628 176.575 175.900 0.079 0.000 0.962 31 Y CA 0.298 58.430 58.100 0.054 0.000 1.933 31 Y CB -1.823 36.660 38.460 0.038 0.000 1.451 31 Y HN 0.264 nan 8.280 nan 0.000 0.539 32 I N -0.581 120.107 120.570 0.196 0.000 2.569 32 I HA 0.516 4.576 4.170 -0.184 0.000 0.296 32 I C -0.014 176.209 176.117 0.176 0.000 1.028 32 I CA -1.392 60.022 61.300 0.189 0.000 1.082 32 I CB 1.684 39.780 38.000 0.159 0.000 1.264 32 I HN 0.183 nan 8.210 nan 0.000 0.429 33 C N 4.881 124.300 119.300 0.197 0.000 2.547 33 C HA 0.921 5.271 4.460 -0.184 0.000 0.313 33 C C -0.433 174.798 174.990 0.402 0.000 1.191 33 C CA -0.021 59.142 59.018 0.242 0.000 1.474 33 C CB 0.795 28.644 27.740 0.181 0.000 2.081 33 C HN 0.969 nan 8.230 nan 0.000 0.476 34 A N 4.765 127.895 122.820 0.517 0.000 2.422 34 A HA 0.894 5.104 4.320 -0.184 0.000 0.302 34 A C -1.398 176.524 177.584 0.564 0.000 1.041 34 A CA -0.268 52.186 52.037 0.695 0.000 0.708 34 A CB 1.315 20.768 19.000 0.755 0.000 1.257 34 A HN 0.783 nan 8.150 nan 0.000 0.414 35 E N 2.453 122.904 120.200 0.418 0.000 2.275 35 E HA 0.439 4.679 4.350 -0.184 0.000 0.270 35 E C -2.946 173.436 176.600 -0.363 0.000 0.882 35 E CA -1.730 54.631 56.400 -0.065 0.000 0.758 35 E CB 2.667 32.196 29.700 -0.284 0.000 1.195 35 E HN 0.487 nan 8.360 nan 0.000 0.419 36 P HA 0.146 nan 4.420 nan 0.000 0.271 36 P C 0.214 177.247 177.300 -0.445 0.000 1.218 36 P CA -0.326 62.227 63.100 -0.912 0.000 0.780 36 P CB 0.952 31.940 31.700 -1.187 0.000 0.901 37 L N 4.717 125.810 121.223 -0.218 0.000 2.499 37 L HA 0.020 4.250 4.340 -0.184 0.000 0.273 37 L C -0.628 176.123 176.870 -0.198 0.000 1.195 37 L CA -1.218 53.520 54.840 -0.170 0.000 0.882 37 L CB 0.075 42.106 42.059 -0.047 0.000 1.133 37 L HN 0.311 nan 8.230 nan 0.000 0.483 38 P HA -0.101 nan 4.420 nan 0.000 0.222 38 P C 0.955 178.183 177.300 -0.120 0.000 1.147 38 P CA 0.881 63.875 63.100 -0.176 0.000 0.790 38 P CB 0.261 31.865 31.700 -0.160 0.000 0.780 39 S N -2.240 113.405 115.700 -0.092 0.000 2.556 39 S HA 0.148 4.508 4.470 -0.184 0.000 0.216 39 S C 0.588 175.169 174.600 -0.031 0.000 0.970 39 S CA -0.287 57.879 58.200 -0.056 0.000 0.912 39 S CB -0.527 62.646 63.200 -0.046 0.000 0.790 39 S HN 0.083 nan 8.310 nan 0.000 0.504 40 N N 0.244 118.924 118.700 -0.034 0.000 2.976 40 N HA 0.230 4.859 4.740 -0.184 0.000 0.249 40 N C -0.309 175.221 175.510 0.034 0.000 1.258 40 N CA -0.379 52.680 53.050 0.016 0.000 0.864 40 N CB 0.445 38.962 38.487 0.050 0.000 1.551 40 N HN 0.116 nan 8.380 nan 0.000 0.607 41 I N 2.924 123.515 120.570 0.035 0.000 2.756 41 I HA -0.021 4.039 4.170 -0.184 0.000 0.262 41 I C 0.923 177.207 176.117 0.279 0.000 1.225 41 I CA 0.913 62.258 61.300 0.074 0.000 1.472 41 I CB 0.281 38.309 38.000 0.047 0.000 1.094 41 I HN 0.599 nan 8.210 nan 0.000 0.454 42 L N 0.041 121.411 121.223 0.246 0.000 2.554 42 L HA 0.067 4.297 4.340 -0.184 0.000 0.226 42 L C 0.781 177.940 176.870 0.481 0.000 1.137 42 L CA 0.251 55.292 54.840 0.336 0.000 0.863 42 L CB -0.247 41.947 42.059 0.224 0.000 0.985 42 L HN 0.204 nan 8.230 nan 0.000 0.451 43 E N -0.131 120.325 120.200 0.427 0.000 2.155 43 E HA 0.200 4.440 4.350 -0.184 0.000 0.264 43 E C -1.596 175.359 176.600 0.590 0.000 0.886 43 E CA -0.724 55.936 56.400 0.434 0.000 0.752 43 E CB 0.923 30.780 29.700 0.262 0.000 1.133 43 E HN -0.027 nan 8.360 nan 0.000 0.414 44 W N 3.044 124.543 121.300 0.332 0.000 2.573 44 W HA 0.375 4.963 4.660 -0.120 0.000 0.326 44 W C 0.142 176.892 176.519 0.384 0.000 1.049 44 W CA -0.529 57.041 57.345 0.376 0.000 1.220 44 W CB 1.028 30.754 29.460 0.444 0.000 1.373 44 W HN 0.479 nan 8.180 nan 0.000 0.507 45 H N 1.940 121.295 119.070 0.476 0.000 2.502 45 H HA 0.395 4.838 4.556 -0.189 0.000 0.338 45 H C -0.954 174.819 175.328 0.743 0.000 1.155 45 H CA -0.638 55.712 56.048 0.502 0.000 1.237 45 H CB 2.186 32.265 29.762 0.527 0.000 1.534 45 H HN 0.493 nan 8.280 nan 0.000 0.523 46 Y N -1.452 119.240 120.300 0.653 0.000 2.609 46 Y HA 0.583 5.019 4.550 -0.190 0.000 0.342 46 Y C -1.527 174.454 175.900 0.136 0.000 1.058 46 Y CA -1.158 57.193 58.100 0.419 0.000 1.055 46 Y CB 0.756 39.397 38.460 0.302 0.000 1.292 46 Y HN 0.186 nan 8.280 nan 0.000 0.476 47 V N 2.488 122.415 119.914 0.021 0.000 2.487 47 V HA 0.541 4.550 4.120 -0.184 0.000 0.298 47 V C -0.709 175.557 176.094 0.287 0.000 1.028 47 V CA -0.937 61.399 62.300 0.060 0.000 0.860 47 V CB 1.335 33.027 31.823 -0.220 0.000 0.991 47 V HN 0.733 nan 8.190 nan 0.000 0.427 48 V N 4.748 124.892 119.914 0.384 0.000 2.394 48 V HA 0.451 4.460 4.120 -0.184 0.000 0.282 48 V C 0.385 176.620 176.094 0.235 0.000 1.031 48 V CA -0.652 61.832 62.300 0.307 0.000 0.881 48 V CB 1.513 33.505 31.823 0.282 0.000 0.982 48 V HN 0.851 nan 8.190 nan 0.000 0.451 49 R N 3.250 123.837 120.500 0.145 0.000 2.267 49 R HA 0.418 4.648 4.340 -0.184 0.000 0.319 49 R C 0.643 176.928 176.300 -0.026 0.000 1.067 49 R CA -0.184 55.857 56.100 -0.098 0.000 0.936 49 R CB 0.770 31.069 30.300 -0.003 0.000 1.006 49 R HN 0.953 nan 8.270 nan 0.000 0.452 50 G N 5.849 114.637 108.800 -0.020 0.000 2.299 50 G HA2 0.115 3.964 3.960 -0.184 0.000 0.256 50 G HA3 0.115 3.964 3.960 -0.184 0.000 0.256 50 G C -2.319 172.536 174.900 -0.075 0.000 1.259 50 G CA -0.857 44.295 45.100 0.087 0.000 0.943 50 G HN 0.444 nan 8.290 nan 0.000 0.479 51 P HA 0.135 nan 4.420 nan 0.000 0.272 51 P C 0.079 177.352 177.300 -0.044 0.000 1.230 51 P CA -0.260 62.638 63.100 -0.336 0.000 0.788 51 P CB 0.787 32.149 31.700 -0.563 0.000 0.949 52 E N 1.166 121.394 120.200 0.046 0.000 2.390 52 E HA 0.236 4.476 4.350 -0.184 0.000 0.261 52 E C 0.508 177.123 176.600 0.025 0.000 1.076 52 E CA 0.211 56.642 56.400 0.052 0.000 0.905 52 E CB -0.107 29.642 29.700 0.082 0.000 0.984 52 E HN 0.363 nan 8.360 nan 0.000 0.427 53 M N -0.846 118.763 119.600 0.014 0.000 2.872 53 M HA -0.229 4.140 4.480 -0.184 0.000 0.200 53 M C -0.315 175.973 176.300 -0.020 0.000 0.582 53 M CA 1.006 56.306 55.300 -0.000 0.000 0.706 53 M CB -2.397 30.208 32.600 0.008 0.000 2.560 53 M HN 0.660 nan 8.290 nan 0.000 0.476 54 T N -3.676 110.860 114.554 -0.029 0.000 2.907 54 T HA 0.668 4.907 4.350 -0.184 0.000 0.290 54 T C -2.173 172.432 174.700 -0.159 0.000 1.066 54 T CA -1.411 60.645 62.100 -0.072 0.000 1.012 54 T CB 2.169 71.055 68.868 0.030 0.000 1.184 54 T HN -0.082 nan 8.240 nan 0.000 0.522 55 P HA 0.027 nan 4.420 nan 0.000 0.234 55 P C 0.289 177.353 177.300 -0.393 0.000 1.167 55 P CA 0.671 63.533 63.100 -0.397 0.000 0.763 55 P CB -0.328 31.070 31.700 -0.503 0.000 0.835 56 Y N -0.121 120.176 120.300 -0.005 0.000 2.466 56 Y HA 0.171 4.611 4.550 -0.182 0.000 0.272 56 Y C 1.219 177.174 175.900 0.093 0.000 1.169 56 Y CA -0.856 57.297 58.100 0.088 0.000 1.285 56 Y CB -0.758 37.720 38.460 0.031 0.000 1.078 56 Y HN 0.039 nan 8.280 nan 0.000 0.523 57 E N 0.829 121.093 120.200 0.108 0.000 2.465 57 E HA 0.225 4.464 4.350 -0.184 0.000 0.260 57 E C 1.277 177.909 176.600 0.052 0.000 0.980 57 E CA 1.041 57.478 56.400 0.062 0.000 0.927 57 E CB 0.076 29.794 29.700 0.031 0.000 0.934 57 E HN 0.574 nan 8.360 nan 0.000 0.459 58 G N 2.723 111.529 108.800 0.011 0.000 2.199 58 G HA2 -0.245 3.604 3.960 -0.184 0.000 0.254 58 G HA3 -0.245 3.604 3.960 -0.184 0.000 0.254 58 G C 0.397 175.274 174.900 -0.038 0.000 0.982 58 G CA -0.056 45.053 45.100 0.015 0.000 0.632 58 G HN 0.905 nan 8.290 nan 0.000 0.529 59 G N -0.821 107.917 108.800 -0.102 0.000 2.425 59 G HA2 0.593 4.443 3.960 -0.184 0.000 0.302 59 G HA3 0.593 4.443 3.960 -0.184 0.000 0.302 59 G C -0.931 173.543 174.900 -0.711 0.000 1.159 59 G CA -0.803 44.100 45.100 -0.328 0.000 0.865 59 G HN 0.321 nan 8.290 nan 0.000 0.515 60 Y N 0.118 120.045 120.300 -0.623 0.000 2.326 60 Y HA 0.373 4.812 4.550 -0.186 0.000 0.331 60 Y C -0.969 174.605 175.900 -0.543 0.000 0.962 60 Y CA -0.542 57.316 58.100 -0.403 0.000 1.167 60 Y CB 1.873 40.262 38.460 -0.119 0.000 1.148 60 Y HN 0.449 nan 8.280 nan 0.000 0.463 61 Y N 2.417 122.830 120.300 0.188 0.000 2.402 61 Y HA 0.247 4.685 4.550 -0.186 0.000 0.332 61 Y C 0.209 176.235 175.900 0.210 0.000 0.960 61 Y CA -0.955 57.238 58.100 0.155 0.000 1.228 61 Y CB 0.536 39.049 38.460 0.088 0.000 1.120 61 Y HN 0.594 nan 8.280 nan 0.000 0.491 62 H N 2.470 121.650 119.070 0.184 0.000 2.580 62 H HA 0.660 5.103 4.556 -0.189 0.000 0.322 62 H C -0.199 175.049 175.328 -0.133 0.000 1.082 62 H CA -0.268 55.835 56.048 0.092 0.000 1.383 62 H CB 0.855 30.795 29.762 0.297 0.000 1.450 62 H HN 0.931 nan 8.280 nan 0.000 0.505 63 G N 3.281 111.595 108.800 -0.810 0.000 2.788 63 G HA2 0.446 4.296 3.960 -0.184 0.000 0.293 63 G HA3 0.446 4.296 3.960 -0.184 0.000 0.293 63 G C -1.720 172.595 174.900 -0.976 0.000 1.392 63 G CA -1.079 43.419 45.100 -1.003 0.000 0.810 63 G HN 0.703 nan 8.290 nan 0.000 0.508 64 K N -1.058 119.098 120.400 -0.407 0.000 2.482 64 K HA 0.793 5.003 4.320 -0.184 0.000 0.257 64 K C -1.402 175.311 176.600 0.187 0.000 0.969 64 K CA -0.968 55.222 56.287 -0.162 0.000 0.842 64 K CB 2.456 34.669 32.500 -0.478 0.000 1.359 64 K HN 0.347 nan 8.250 nan 0.000 0.441 65 L N 2.189 123.499 121.223 0.145 0.000 2.346 65 L HA 0.572 4.801 4.340 -0.184 0.000 0.276 65 L C -0.762 175.981 176.870 -0.212 0.000 1.006 65 L CA -1.003 53.746 54.840 -0.152 0.000 0.817 65 L CB 1.574 43.411 42.059 -0.370 0.000 1.272 65 L HN 0.552 nan 8.230 nan 0.000 0.421 66 I N 2.705 123.096 120.570 -0.299 0.000 2.411 66 I HA 0.339 4.398 4.170 -0.184 0.000 0.284 66 I C -0.883 175.050 176.117 -0.307 0.000 1.012 66 I CA -0.276 60.946 61.300 -0.130 0.000 1.119 66 I CB 1.491 39.525 38.000 0.057 0.000 1.261 66 I HN 0.345 nan 8.210 nan 0.000 0.448 67 F N 7.679 127.591 119.950 -0.063 0.000 2.394 67 F HA 0.432 4.851 4.527 -0.181 0.000 0.340 67 F C -1.781 174.006 175.800 -0.021 0.000 1.105 67 F CA -2.022 55.887 58.000 -0.151 0.000 1.124 67 F CB 0.634 39.426 39.000 -0.346 0.000 1.145 67 F HN 0.244 nan 8.300 nan 0.000 0.505 68 P HA 0.159 nan 4.420 nan 0.000 0.276 68 P C 0.408 177.832 177.300 0.207 0.000 1.244 68 P CA -0.524 62.667 63.100 0.151 0.000 0.801 68 P CB 1.019 32.781 31.700 0.103 0.000 1.006 69 R N 1.541 122.134 120.500 0.156 0.000 2.211 69 R HA -0.193 4.036 4.340 -0.184 0.000 0.240 69 R C 1.295 177.705 176.300 0.183 0.000 1.144 69 R CA 1.830 58.023 56.100 0.154 0.000 0.992 69 R CB -0.921 29.445 30.300 0.110 0.000 0.869 69 R HN 0.454 nan 8.270 nan 0.000 0.462 70 E N -1.057 119.256 120.200 0.188 0.000 2.502 70 E HA 0.033 4.272 4.350 -0.184 0.000 0.194 70 E C -0.239 176.517 176.600 0.259 0.000 1.062 70 E CA -0.056 56.470 56.400 0.211 0.000 0.867 70 E CB -0.179 29.616 29.700 0.158 0.000 0.888 70 E HN 0.229 nan 8.360 nan 0.000 0.510 71 F N 2.128 122.142 119.950 0.107 0.000 2.563 71 F HA 0.077 4.496 4.527 -0.179 0.000 0.363 71 F C -1.447 174.326 175.800 -0.045 0.000 1.123 71 F CA -2.207 55.829 58.000 0.061 0.000 1.307 71 F CB 0.909 39.988 39.000 0.132 0.000 1.115 71 F HN -0.057 nan 8.300 nan 0.000 0.592 72 P HA -0.038 nan 4.420 nan 0.000 0.245 72 P C 0.593 177.431 177.300 -0.772 0.000 1.212 72 P CA 1.024 63.194 63.100 -1.550 0.000 0.774 72 P CB -0.319 30.588 31.700 -1.321 0.000 0.999 73 F N 0.110 119.998 119.950 -0.104 0.000 2.765 73 F HA 0.236 4.654 4.527 -0.182 0.000 0.302 73 F C 1.117 176.915 175.800 -0.002 0.000 1.111 73 F CA 0.235 58.248 58.000 0.021 0.000 1.359 73 F CB 0.155 39.152 39.000 -0.005 0.000 1.097 73 F HN -0.249 nan 8.300 nan 0.000 0.577 74 K N 0.844 121.240 120.400 -0.006 0.000 2.498 74 K HA 0.316 4.526 4.320 -0.184 0.000 0.254 74 K C -2.793 173.585 176.600 -0.369 0.000 0.933 74 K CA -2.039 54.107 56.287 -0.236 0.000 0.806 74 K CB 2.702 35.171 32.500 -0.052 0.000 1.301 74 K HN -0.312 nan 8.250 nan 0.000 0.432 75 P HA 0.170 nan 4.420 nan 0.000 0.274 75 P C -2.583 174.536 177.300 -0.302 0.000 1.246 75 P CA -1.264 61.306 63.100 -0.883 0.000 0.795 75 P CB -0.035 30.784 31.700 -1.468 0.000 1.006 76 P HA 0.079 nan 4.420 nan 0.000 0.273 76 P C -0.201 176.861 177.300 -0.397 0.000 1.250 76 P CA -0.027 62.771 63.100 -0.504 0.000 0.793 76 P CB 0.390 31.481 31.700 -1.016 0.000 1.011 77 S N -0.056 115.423 115.700 -0.369 0.000 2.554 77 S HA 0.455 4.815 4.470 -0.184 0.000 0.278 77 S C 0.296 174.593 174.600 -0.505 0.000 1.242 77 S CA -0.497 57.465 58.200 -0.397 0.000 1.051 77 S CB -0.123 62.924 63.200 -0.256 0.000 0.986 77 S HN 0.218 nan 8.310 nan 0.000 0.502 78 I N 3.384 123.562 120.570 -0.653 0.000 2.404 78 I HA 0.470 4.530 4.170 -0.184 0.000 0.293 78 I C -1.279 174.413 176.117 -0.708 0.000 0.992 78 I CA -0.652 60.337 61.300 -0.519 0.000 1.149 78 I CB 1.192 38.950 38.000 -0.402 0.000 1.315 78 I HN 0.574 nan 8.210 nan 0.000 0.446 79 Y N 5.003 125.227 120.300 -0.127 0.000 2.524 79 Y HA 0.580 5.017 4.550 -0.187 0.000 0.347 79 Y C -0.253 175.583 175.900 -0.107 0.000 1.005 79 Y CA -0.796 57.218 58.100 -0.145 0.000 1.025 79 Y CB 2.292 40.663 38.460 -0.148 0.000 1.275 79 Y HN 0.438 nan 8.280 nan 0.000 0.460 80 M N 2.863 122.483 119.600 0.034 0.000 2.436 80 M HA 0.502 4.871 4.480 -0.184 0.000 0.331 80 M C -0.633 175.664 176.300 -0.006 0.000 1.135 80 M CA -0.148 55.161 55.300 0.015 0.000 0.987 80 M CB 1.250 33.895 32.600 0.075 0.000 1.687 80 M HN 0.876 nan 8.290 nan 0.000 0.445 81 I N 0.279 120.811 120.570 -0.064 0.000 3.300 81 I HA 0.080 4.139 4.170 -0.184 0.000 0.279 81 I C 0.461 176.599 176.117 0.036 0.000 1.172 81 I CA 0.283 61.569 61.300 -0.023 0.000 1.431 81 I CB 0.522 38.429 38.000 -0.155 0.000 1.240 81 I HN 0.575 nan 8.210 nan 0.000 0.453 82 T N 4.274 118.846 114.554 0.030 0.000 2.834 82 T HA 0.149 4.388 4.350 -0.184 0.000 0.298 82 T C -2.360 172.237 174.700 -0.173 0.000 0.966 82 T CA -0.868 61.125 62.100 -0.177 0.000 1.141 82 T CB 0.403 69.306 68.868 0.058 0.000 0.905 82 T HN -0.091 nan 8.240 nan 0.000 0.535 83 P HA 0.101 nan 4.420 nan 0.000 0.264 83 P C 0.533 177.832 177.300 -0.001 0.000 1.193 83 P CA -0.054 62.930 63.100 -0.194 0.000 0.763 83 P CB 0.407 31.941 31.700 -0.276 0.000 0.810 84 N N 2.060 120.776 118.700 0.027 0.000 2.113 84 N HA 0.057 4.686 4.740 -0.184 0.000 0.236 84 N C 1.149 176.671 175.510 0.020 0.000 1.263 84 N CA 0.585 53.657 53.050 0.036 0.000 0.831 84 N CB 0.363 38.718 38.487 -0.220 0.000 1.259 84 N HN 0.532 nan 8.380 nan 0.000 0.469 85 G N 1.651 110.438 108.800 -0.021 0.000 2.217 85 G HA2 -0.354 3.496 3.960 -0.184 0.000 0.246 85 G HA3 -0.354 3.496 3.960 -0.184 0.000 0.246 85 G C 1.063 175.909 174.900 -0.090 0.000 0.990 85 G CA 0.737 45.808 45.100 -0.048 0.000 0.627 85 G HN 0.554 nan 8.290 nan 0.000 0.522 86 R N -0.535 119.874 120.500 -0.152 0.000 2.140 86 R HA 0.556 4.786 4.340 -0.184 0.000 0.200 86 R C 0.212 176.232 176.300 -0.467 0.000 1.069 86 R CA 0.531 56.412 56.100 -0.364 0.000 1.088 86 R CB 0.037 29.980 30.300 -0.595 0.000 1.012 86 R HN 0.252 nan 8.270 nan 0.000 0.500 87 F N 1.103 120.992 119.950 -0.101 0.000 2.522 87 F HA 0.464 4.882 4.527 -0.182 0.000 0.324 87 F C -0.010 175.746 175.800 -0.072 0.000 1.077 87 F CA -1.276 56.665 58.000 -0.099 0.000 0.944 87 F CB 1.455 40.383 39.000 -0.119 0.000 1.175 87 F HN -0.206 nan 8.300 nan 0.000 0.468 88 K N 1.653 122.140 120.400 0.145 0.000 2.401 88 K HA 0.305 4.515 4.320 -0.184 0.000 0.278 88 K C -0.848 175.797 176.600 0.074 0.000 1.018 88 K CA -0.193 56.137 56.287 0.073 0.000 0.981 88 K CB 0.365 32.892 32.500 0.045 0.000 0.933 88 K HN 0.728 nan 8.250 nan 0.000 0.477 89 C N 3.941 123.272 119.300 0.050 0.000 2.652 89 C HA 0.118 4.467 4.460 -0.184 0.000 0.412 89 C C 0.418 175.442 174.990 0.057 0.000 1.294 89 C CA -0.064 58.982 59.018 0.046 0.000 2.127 89 C CB -0.901 26.855 27.740 0.027 0.000 2.691 89 C HN 1.150 nan 8.230 nan 0.000 0.615 90 N N -0.058 118.681 118.700 0.065 0.000 2.714 90 N HA -0.180 4.450 4.740 -0.184 0.000 0.250 90 N C -0.327 175.268 175.510 0.142 0.000 1.117 90 N CA 1.008 54.092 53.050 0.057 0.000 0.719 90 N CB -0.830 37.661 38.487 0.006 0.000 1.081 90 N HN 0.796 nan 8.380 nan 0.000 0.557 91 T N -0.406 114.273 114.554 0.209 0.000 2.893 91 T HA 0.363 4.602 4.350 -0.184 0.000 0.293 91 T C -0.424 174.306 174.700 0.050 0.000 1.027 91 T CA -0.705 61.498 62.100 0.173 0.000 0.988 91 T CB 1.437 70.341 68.868 0.060 0.000 1.043 91 T HN 0.219 nan 8.240 nan 0.000 0.461 92 R N 3.415 123.860 120.500 -0.092 0.000 2.504 92 R HA 0.265 4.495 4.340 -0.184 0.000 0.291 92 R C -0.514 175.574 176.300 -0.353 0.000 0.974 92 R CA 0.450 56.275 56.100 -0.458 0.000 1.077 92 R CB -0.045 30.074 30.300 -0.302 0.000 0.926 92 R HN 0.488 nan 8.270 nan 0.000 0.407 93 L N 3.180 124.122 121.223 -0.469 0.000 2.286 93 L HA 0.562 4.791 4.340 -0.184 0.000 0.265 93 L C -0.201 176.426 176.870 -0.405 0.000 1.012 93 L CA -1.230 53.344 54.840 -0.442 0.000 0.818 93 L CB 1.817 43.460 42.059 -0.694 0.000 1.337 93 L HN 0.651 nan 8.230 nan 0.000 0.438 106 N N 7.456 125.008 118.700 -1.913 0.000 2.457 106 N HA 0.347 4.976 4.740 -0.184 0.000 0.250 106 N C -1.311 173.293 175.510 -1.510 0.000 0.982 106 N CA -2.000 50.049 53.050 -1.669 0.000 0.941 106 N CB 1.815 39.090 38.487 -2.020 0.000 1.120 106 N HN 0.106 nan 8.380 nan 0.000 0.505 107 P HA -0.046 nan 4.420 nan 0.000 0.231 107 P C 0.558 177.584 177.300 -0.457 0.000 1.158 107 P CA 0.539 63.350 63.100 -0.481 0.000 0.763 107 P CB 0.249 31.727 31.700 -0.369 0.000 0.805 108 A N -1.291 121.247 122.820 -0.470 0.000 2.016 108 A HA -0.033 4.176 4.320 -0.184 0.000 0.217 108 A C 0.774 178.295 177.584 -0.106 0.000 1.162 108 A CA -0.032 51.846 52.037 -0.266 0.000 0.662 108 A CB -1.103 17.764 19.000 -0.221 0.000 0.812 108 A HN 0.083 nan 8.150 nan 0.000 0.450 109 W N 2.065 123.210 121.300 -0.259 0.000 2.435 109 W HA 0.256 4.803 4.660 -0.189 0.000 0.337 109 W C 0.748 177.245 176.519 -0.037 0.000 1.300 109 W CA -0.012 57.217 57.345 -0.194 0.000 1.298 109 W CB -0.605 28.639 29.460 -0.360 0.000 1.217 109 W HN 0.387 nan 8.180 nan 0.000 0.565 110 S N 0.730 116.571 115.700 0.236 0.000 2.758 110 S HA 0.438 4.797 4.470 -0.184 0.000 0.292 110 S C 0.824 175.534 174.600 0.183 0.000 1.131 110 S CA -0.879 57.437 58.200 0.193 0.000 0.997 110 S CB 1.375 64.641 63.200 0.111 0.000 1.111 110 S HN 0.204 nan 8.310 nan 0.000 0.552 111 V N 1.392 121.346 119.914 0.065 0.000 2.380 111 V HA -0.203 3.806 4.120 -0.184 0.000 0.251 111 V C 2.682 178.795 176.094 0.033 0.000 1.063 111 V CA 2.476 64.754 62.300 -0.036 0.000 1.055 111 V CB -1.505 30.070 31.823 -0.414 0.000 0.657 111 V HN 0.922 nan 8.190 nan 0.000 0.455 112 S N -0.114 115.620 115.700 0.056 0.000 2.351 112 S HA -0.234 4.126 4.470 -0.184 0.000 0.220 112 S C 2.102 176.707 174.600 0.009 0.000 1.035 112 S CA 2.136 60.367 58.200 0.052 0.000 1.031 112 S CB -0.572 62.661 63.200 0.055 0.000 0.928 112 S HN 0.715 nan 8.310 nan 0.000 0.433 113 T N 2.603 117.153 114.554 -0.006 0.000 2.720 113 T HA -0.018 4.221 4.350 -0.184 0.000 0.268 113 T C 1.769 176.378 174.700 -0.152 0.000 1.037 113 T CA 1.220 63.259 62.100 -0.102 0.000 1.144 113 T CB -0.492 68.291 68.868 -0.142 0.000 0.864 113 T HN 0.283 nan 8.240 nan 0.000 0.444 114 I N 0.593 121.125 120.570 -0.064 0.000 2.163 114 I HA -0.159 3.901 4.170 -0.184 0.000 0.243 114 I C 2.273 178.331 176.117 -0.098 0.000 1.085 114 I CA 1.289 62.561 61.300 -0.046 0.000 1.347 114 I CB -0.388 37.674 38.000 0.103 0.000 1.044 114 I HN 0.187 nan 8.210 nan 0.000 0.408 115 L N -0.369 120.799 121.223 -0.092 0.000 2.027 115 L HA -0.180 4.049 4.340 -0.184 0.000 0.206 115 L C 2.635 179.445 176.870 -0.100 0.000 1.074 115 L CA 1.481 56.232 54.840 -0.148 0.000 0.745 115 L CB -0.916 41.085 42.059 -0.096 0.000 0.898 115 L HN 0.206 nan 8.230 nan 0.000 0.433 116 T N -0.210 114.311 114.554 -0.056 0.000 2.665 116 T HA -0.185 4.054 4.350 -0.184 0.000 0.268 116 T C 1.819 176.480 174.700 -0.064 0.000 1.035 116 T CA 1.538 63.615 62.100 -0.039 0.000 1.151 116 T CB -0.642 68.206 68.868 -0.033 0.000 0.862 116 T HN 0.590 nan 8.240 nan 0.000 0.438 117 G N 1.355 110.090 108.800 -0.108 0.000 2.421 117 G HA2 -0.166 3.684 3.960 -0.184 0.000 0.216 117 G HA3 -0.166 3.684 3.960 -0.184 0.000 0.216 117 G C 1.522 176.417 174.900 -0.008 0.000 1.171 117 G CA 0.907 45.948 45.100 -0.098 0.000 0.775 117 G HN 0.427 nan 8.290 nan 0.000 0.543 118 L N 0.334 121.531 121.223 -0.043 0.000 2.013 118 L HA -0.063 4.166 4.340 -0.184 0.000 0.212 118 L C 2.573 179.472 176.870 0.048 0.000 1.073 118 L CA 2.039 56.862 54.840 -0.029 0.000 0.753 118 L CB -0.650 41.289 42.059 -0.200 0.000 0.890 118 L HN 0.227 nan 8.230 nan 0.000 0.432 119 L N -1.193 120.021 121.223 -0.015 0.000 2.046 119 L HA -0.150 4.079 4.340 -0.184 0.000 0.208 119 L C 2.461 179.326 176.870 -0.008 0.000 1.077 119 L CA 2.025 56.853 54.840 -0.020 0.000 0.747 119 L CB -0.812 41.227 42.059 -0.034 0.000 0.896 119 L HN 0.301 nan 8.230 nan 0.000 0.432 120 S N -0.626 115.072 115.700 -0.003 0.000 2.365 120 S HA -0.226 4.133 4.470 -0.184 0.000 0.225 120 S C 1.856 176.449 174.600 -0.012 0.000 1.039 120 S CA 1.949 60.130 58.200 -0.032 0.000 1.033 120 S CB -0.693 62.465 63.200 -0.069 0.000 0.887 120 S HN 0.543 nan 8.310 nan 0.000 0.447 121 F N 1.241 121.176 119.950 -0.025 0.000 2.171 121 F HA -0.087 4.329 4.527 -0.185 0.000 0.300 121 F C 2.464 178.263 175.800 -0.003 0.000 1.090 121 F CA 1.206 59.217 58.000 0.018 0.000 1.293 121 F CB -0.154 38.896 39.000 0.083 0.000 1.013 121 F HN 0.165 nan 8.300 nan 0.000 0.486 122 M N -0.612 119.122 119.600 0.222 0.000 2.213 122 M HA -0.189 4.180 4.480 -0.184 0.000 0.263 122 M C 1.597 177.812 176.300 -0.141 0.000 1.062 122 M CA 1.384 56.630 55.300 -0.089 0.000 1.105 122 M CB -0.086 32.408 32.600 -0.176 0.000 1.385 122 M HN -0.000 nan 8.290 nan 0.000 0.417 123 V N -0.037 119.856 119.914 -0.036 0.000 3.235 123 V HA -0.021 3.988 4.120 -0.184 0.000 0.259 123 V C 0.945 177.060 176.094 0.035 0.000 1.133 123 V CA 0.613 62.943 62.300 0.050 0.000 1.128 123 V CB -0.480 31.342 31.823 -0.002 0.000 0.757 123 V HN 0.439 nan 8.190 nan 0.000 0.469 124 E N 0.157 120.357 120.200 -0.001 0.000 2.816 124 E HA 0.163 4.402 4.350 -0.184 0.000 0.260 124 E C 0.617 177.216 176.600 -0.002 0.000 1.414 124 E CA -0.143 56.242 56.400 -0.025 0.000 1.074 124 E CB 0.344 29.990 29.700 -0.089 0.000 1.123 124 E HN 0.167 nan 8.360 nan 0.000 0.664 125 K N -0.201 120.194 120.400 -0.009 0.000 2.450 125 K HA 0.165 4.374 4.320 -0.184 0.000 0.206 125 K C 0.625 177.236 176.600 0.018 0.000 1.148 125 K CA -0.071 56.211 56.287 -0.010 0.000 1.014 125 K CB 1.218 33.703 32.500 -0.025 0.000 0.966 125 K HN 0.485 nan 8.250 nan 0.000 0.566 126 G N 4.054 112.885 108.800 0.053 0.000 2.690 126 G HA2 0.137 3.986 3.960 -0.184 0.000 0.239 126 G HA3 0.137 3.986 3.960 -0.184 0.000 0.239 126 G C -2.349 172.648 174.900 0.162 0.000 1.233 126 G CA -0.449 44.713 45.100 0.103 0.000 0.847 126 G HN -0.050 nan 8.290 nan 0.000 0.588 127 P HA 0.509 nan 4.420 nan 0.000 0.287 127 P C -0.427 176.932 177.300 0.097 0.000 1.270 127 P CA -0.369 62.782 63.100 0.085 0.000 0.844 127 P CB 1.960 33.687 31.700 0.045 0.000 1.068 128 T N -1.510 113.046 114.554 0.004 0.000 2.731 128 T HA 0.333 4.573 4.350 -0.184 0.000 0.300 128 T C -0.279 174.387 174.700 -0.056 0.000 1.283 128 T CA -0.941 61.122 62.100 -0.062 0.000 1.005 128 T CB 0.193 68.901 68.868 -0.267 0.000 1.420 128 T HN 0.272 nan 8.240 nan 0.000 0.503 129 L N 1.980 123.155 121.223 -0.079 0.000 2.628 129 L HA 0.368 4.597 4.340 -0.184 0.000 0.274 129 L C 1.385 178.205 176.870 -0.083 0.000 1.209 129 L CA 2.499 57.292 54.840 -0.078 0.000 0.930 129 L CB -0.736 41.264 42.059 -0.099 0.000 1.183 129 L HN 1.300 nan 8.230 nan 0.000 0.492 130 G N 2.014 110.794 108.800 -0.034 0.000 2.194 130 G HA2 -0.268 3.582 3.960 -0.184 0.000 0.236 130 G HA3 -0.268 3.582 3.960 -0.184 0.000 0.236 130 G C 0.301 175.270 174.900 0.115 0.000 0.987 130 G CA 0.240 45.343 45.100 0.005 0.000 0.635 130 G HN 1.118 nan 8.290 nan 0.000 0.520 131 S N 0.318 116.075 115.700 0.096 0.000 2.585 131 S HA 0.716 5.076 4.470 -0.184 0.000 0.273 131 S C 0.268 174.868 174.600 -0.001 0.000 1.339 131 S CA 0.183 58.414 58.200 0.052 0.000 1.028 131 S CB 1.628 64.822 63.200 -0.010 0.000 0.906 131 S HN 1.591 nan 8.310 nan 0.000 0.528 132 I N -2.190 118.352 120.570 -0.046 0.000 2.969 132 I HA 0.634 4.694 4.170 -0.184 0.000 0.307 132 I C -0.946 175.127 176.117 -0.074 0.000 1.149 132 I CA -1.112 60.160 61.300 -0.046 0.000 1.008 132 I CB 2.168 40.148 38.000 -0.034 0.000 1.232 132 I HN 0.551 nan 8.210 nan 0.000 0.435 133 E N 3.259 123.420 120.200 -0.064 0.000 2.113 133 E HA 0.475 4.714 4.350 -0.184 0.000 0.273 133 E C -0.776 175.768 176.600 -0.093 0.000 0.924 133 E CA -0.538 55.816 56.400 -0.076 0.000 0.764 133 E CB 1.959 31.625 29.700 -0.058 0.000 1.104 133 E HN 0.827 nan 8.360 nan 0.000 0.406 134 T N -0.835 113.643 114.554 -0.126 0.000 2.831 134 T HA 0.512 4.752 4.350 -0.184 0.000 0.287 134 T C 0.150 174.704 174.700 -0.243 0.000 1.070 134 T CA -0.941 61.058 62.100 -0.167 0.000 1.010 134 T CB 1.428 70.201 68.868 -0.158 0.000 1.264 134 T HN 0.285 nan 8.240 nan 0.000 0.532 135 S N -0.327 115.141 115.700 -0.386 0.000 2.646 135 S HA 0.343 4.702 4.470 -0.184 0.000 0.276 135 S C 0.174 174.388 174.600 -0.643 0.000 1.222 135 S CA -0.476 57.335 58.200 -0.649 0.000 1.014 135 S CB 0.725 63.157 63.200 -1.279 0.000 0.991 135 S HN 0.634 nan 8.310 nan 0.000 0.533 136 D N 0.697 120.779 120.400 -0.531 0.000 2.263 136 D HA -0.017 4.512 4.640 -0.184 0.000 0.208 136 D C 1.210 177.431 176.300 -0.130 0.000 0.971 136 D CA 1.222 55.075 54.000 -0.246 0.000 0.867 136 D CB -0.397 40.381 40.800 -0.037 0.000 0.929 136 D HN 0.750 nan 8.370 nan 0.000 0.492 137 F N -1.113 118.796 119.950 -0.069 0.000 2.569 137 F HA 0.161 4.577 4.527 -0.184 0.000 0.295 137 F C 2.409 178.187 175.800 -0.036 0.000 1.115 137 F CA 0.328 58.300 58.000 -0.048 0.000 1.450 137 F CB -0.760 38.219 39.000 -0.035 0.000 1.107 137 F HN -0.193 nan 8.300 nan 0.000 0.563 138 T N 0.838 115.257 114.554 -0.225 0.000 2.809 138 T HA -0.087 4.153 4.350 -0.184 0.000 0.260 138 T C 1.910 176.561 174.700 -0.080 0.000 1.039 138 T CA 1.516 63.541 62.100 -0.124 0.000 1.141 138 T CB -0.178 68.587 68.868 -0.172 0.000 0.869 138 T HN 0.220 nan 8.240 nan 0.000 0.437 139 K N 0.588 120.905 120.400 -0.138 0.000 2.059 139 K HA -0.154 4.055 4.320 -0.184 0.000 0.212 139 K C 2.645 179.225 176.600 -0.033 0.000 1.050 139 K CA 1.595 57.820 56.287 -0.103 0.000 0.927 139 K CB -0.268 32.072 32.500 -0.266 0.000 0.714 139 K HN 0.339 nan 8.250 nan 0.000 0.447 140 R N 0.776 121.253 120.500 -0.039 0.000 2.105 140 R HA -0.198 4.031 4.340 -0.184 0.000 0.239 140 R C 2.512 178.840 176.300 0.048 0.000 1.135 140 R CA 1.688 57.799 56.100 0.017 0.000 0.967 140 R CB -0.190 30.133 30.300 0.037 0.000 0.861 140 R HN 0.261 nan 8.270 nan 0.000 0.442 141 Q N 1.020 120.848 119.800 0.046 0.000 2.083 141 Q HA -0.056 4.173 4.340 -0.184 0.000 0.198 141 Q C 1.992 178.022 176.000 0.050 0.000 0.969 141 Q CA 1.230 57.063 55.803 0.050 0.000 0.838 141 Q CB -0.115 28.653 28.738 0.049 0.000 0.900 141 Q HN 0.299 nan 8.270 nan 0.000 0.436 142 L N 0.043 121.297 121.223 0.052 0.000 2.127 142 L HA -0.179 4.050 4.340 -0.184 0.000 0.211 142 L C 2.425 179.357 176.870 0.104 0.000 1.089 142 L CA 1.061 55.943 54.840 0.070 0.000 0.757 142 L CB -0.764 41.344 42.059 0.082 0.000 0.899 142 L HN 0.336 nan 8.230 nan 0.000 0.434 143 A N -0.248 122.655 122.820 0.138 0.000 1.898 143 A HA -0.106 4.104 4.320 -0.184 0.000 0.216 143 A C 2.320 179.931 177.584 0.045 0.000 1.181 143 A CA 1.542 53.648 52.037 0.114 0.000 0.620 143 A CB -0.675 18.420 19.000 0.159 0.000 0.819 143 A HN 0.191 nan 8.150 nan 0.000 0.442 144 V N -0.150 119.797 119.914 0.055 0.000 2.343 144 V HA -0.307 3.702 4.120 -0.184 0.000 0.247 144 V C 2.531 178.650 176.094 0.042 0.000 1.051 144 V CA 2.196 64.524 62.300 0.048 0.000 1.036 144 V CB -0.999 30.852 31.823 0.046 0.000 0.654 144 V HN 0.624 nan 8.190 nan 0.000 0.451 145 Q N 0.394 120.219 119.800 0.042 0.000 2.291 145 Q HA -0.140 4.089 4.340 -0.184 0.000 0.205 145 Q C 2.448 178.480 176.000 0.052 0.000 0.970 145 Q CA 1.519 57.352 55.803 0.050 0.000 0.876 145 Q CB -0.196 28.572 28.738 0.049 0.000 0.935 145 Q HN 0.846 nan 8.270 nan 0.000 0.455 146 S N 0.078 115.778 115.700 0.001 0.000 2.399 146 S HA -0.148 4.211 4.470 -0.184 0.000 0.231 146 S C 1.782 176.374 174.600 -0.012 0.000 1.022 146 S CA 0.674 58.848 58.200 -0.043 0.000 0.983 146 S CB -0.218 62.850 63.200 -0.221 0.000 0.803 146 S HN 0.159 nan 8.310 nan 0.000 0.480 147 L N 2.265 123.487 121.223 -0.001 0.000 1.989 147 L HA 0.044 4.273 4.340 -0.184 0.000 0.211 147 L C 3.083 179.926 176.870 -0.046 0.000 1.071 147 L CA 1.906 56.728 54.840 -0.030 0.000 0.749 147 L CB -1.489 40.573 42.059 0.005 0.000 0.890 147 L HN 0.469 nan 8.230 nan 0.000 0.431 148 A N -1.799 121.025 122.820 0.007 0.000 1.929 148 A HA -0.204 4.005 4.320 -0.184 0.000 0.216 148 A C 2.292 179.886 177.584 0.016 0.000 1.176 148 A CA 1.127 53.167 52.037 0.006 0.000 0.628 148 A CB -0.912 18.103 19.000 0.025 0.000 0.816 148 A HN 0.373 nan 8.150 nan 0.000 0.444 149 F N 1.616 121.513 119.950 -0.088 0.000 2.095 149 F HA -0.253 4.163 4.527 -0.186 0.000 0.298 149 F C 2.051 177.754 175.800 -0.162 0.000 1.104 149 F CA 2.236 60.184 58.000 -0.087 0.000 1.232 149 F CB -0.091 38.875 39.000 -0.056 0.000 0.987 149 F HN 0.227 nan 8.300 nan 0.000 0.475 150 N N 0.555 119.210 118.700 -0.075 0.000 2.270 150 N HA -0.088 4.542 4.740 -0.184 0.000 0.181 150 N C 1.955 177.179 175.510 -0.478 0.000 1.016 150 N CA 1.253 53.976 53.050 -0.544 0.000 0.870 150 N CB -0.485 37.204 38.487 -1.329 0.000 0.979 150 N HN 0.363 nan 8.380 nan 0.000 0.431 151 L N 1.000 122.068 121.223 -0.260 0.000 2.201 151 L HA -0.077 4.152 4.340 -0.184 0.000 0.212 151 L C 1.748 178.575 176.870 -0.072 0.000 1.105 151 L CA 1.037 55.822 54.840 -0.092 0.000 0.775 151 L CB -0.229 41.796 42.059 -0.057 0.000 0.913 151 L HN 0.074 nan 8.230 nan 0.000 0.440 152 K N -0.708 119.613 120.400 -0.132 0.000 2.486 152 K HA -0.037 4.172 4.320 -0.184 0.000 0.194 152 K C 0.251 176.766 176.600 -0.142 0.000 1.033 152 K CA 0.135 56.340 56.287 -0.136 0.000 1.004 152 K CB -0.042 32.347 32.500 -0.184 0.000 0.798 152 K HN 0.087 nan 8.250 nan 0.000 0.495 153 D N 1.399 121.721 120.400 -0.131 0.000 2.396 153 D HA 0.073 4.603 4.640 -0.184 0.000 0.225 153 D C 0.270 176.596 176.300 0.044 0.000 1.121 153 D CA -0.053 53.913 54.000 -0.057 0.000 0.853 153 D CB 1.021 41.804 40.800 -0.027 0.000 1.043 153 D HN -0.096 nan 8.370 nan 0.000 0.500 154 K N 1.727 122.134 120.400 0.012 0.000 2.103 154 K HA -0.105 4.104 4.320 -0.184 0.000 0.207 154 K C 1.874 178.478 176.600 0.006 0.000 1.048 154 K CA 0.910 57.202 56.287 0.008 0.000 0.930 154 K CB 0.155 32.646 32.500 -0.015 0.000 0.716 154 K HN 0.236 nan 8.250 nan 0.000 0.444 155 V N 0.845 120.771 119.914 0.021 0.000 2.358 155 V HA -0.211 3.798 4.120 -0.184 0.000 0.246 155 V C 1.905 177.971 176.094 -0.047 0.000 1.047 155 V CA 1.547 63.828 62.300 -0.030 0.000 1.035 155 V CB -0.494 31.336 31.823 0.012 0.000 0.658 155 V HN 0.223 nan 8.190 nan 0.000 0.452 156 F N 0.819 120.697 119.950 -0.121 0.000 2.069 156 F HA -0.276 4.144 4.527 -0.178 0.000 0.298 156 F C 2.486 178.276 175.800 -0.018 0.000 1.113 156 F CA 2.197 60.121 58.000 -0.126 0.000 1.214 156 F CB -0.651 38.232 39.000 -0.194 0.000 0.978 156 F HN 0.148 nan 8.300 nan 0.000 0.474 157 C N 0.304 119.712 119.300 0.180 0.000 2.413 157 C HA -0.189 4.160 4.460 -0.184 0.000 0.277 157 C C 2.703 177.637 174.990 -0.094 0.000 1.265 157 C CA 1.524 60.583 59.018 0.069 0.000 1.752 157 C CB -1.393 26.406 27.740 0.099 0.000 1.998 157 C HN 0.680 nan 8.230 nan 0.000 0.489 158 E N 0.184 120.305 120.200 -0.131 0.000 2.230 158 E HA -0.021 4.219 4.350 -0.184 0.000 0.192 158 E C 1.949 178.375 176.600 -0.290 0.000 0.987 158 E CA 0.538 56.835 56.400 -0.172 0.000 0.841 158 E CB -0.005 29.610 29.700 -0.142 0.000 0.783 158 E HN 0.612 nan 8.360 nan 0.000 0.481 159 L N -0.330 120.616 121.223 -0.462 0.000 2.209 159 L HA 0.067 4.297 4.340 -0.184 0.000 0.207 159 L C 0.406 176.714 176.870 -0.937 0.000 1.094 159 L CA 0.361 54.728 54.840 -0.789 0.000 0.790 159 L CB 0.218 41.577 42.059 -1.166 0.000 0.932 159 L HN 0.106 nan 8.230 nan 0.000 0.447 160 F N -0.297 119.432 119.950 -0.368 0.000 2.627 160 F HA 0.306 4.732 4.527 -0.169 0.000 0.329 160 F C -1.527 174.080 175.800 -0.322 0.000 1.378 160 F CA -2.306 55.456 58.000 -0.397 0.000 1.134 160 F CB -0.178 38.400 39.000 -0.703 0.000 1.229 160 F HN -0.132 nan 8.300 nan 0.000 0.537 161 P HA -0.168 nan 4.420 nan 0.000 0.220 161 P C 1.122 178.408 177.300 -0.023 0.000 1.148 161 P CA 1.482 64.545 63.100 -0.060 0.000 0.803 161 P CB 0.496 32.158 31.700 -0.062 0.000 0.782 162 E N -0.125 120.075 120.200 -0.001 0.000 2.107 162 E HA -0.048 4.191 4.350 -0.184 0.000 0.191 162 E C 2.183 178.791 176.600 0.014 0.000 0.982 162 E CA 0.773 57.181 56.400 0.015 0.000 0.809 162 E CB -0.854 28.866 29.700 0.033 0.000 0.756 162 E HN 0.170 nan 8.360 nan 0.000 0.459 163 V N 1.190 121.109 119.914 0.009 0.000 2.515 163 V HA -0.167 3.843 4.120 -0.184 0.000 0.250 163 V C 2.554 178.636 176.094 -0.019 0.000 1.058 163 V CA 0.906 63.199 62.300 -0.013 0.000 1.064 163 V CB -0.516 31.290 31.823 -0.028 0.000 0.675 163 V HN 0.030 nan 8.190 nan 0.000 0.461 164 V N 0.164 120.094 119.914 0.026 0.000 2.255 164 V HA -0.331 3.678 4.120 -0.184 0.000 0.247 164 V C 2.501 178.600 176.094 0.008 0.000 1.051 164 V CA 2.506 64.858 62.300 0.087 0.000 1.018 164 V CB -0.563 31.312 31.823 0.088 0.000 0.641 164 V HN 0.640 nan 8.190 nan 0.000 0.445 165 E N -0.269 119.931 120.200 -0.001 0.000 2.085 165 E HA -0.299 3.941 4.350 -0.184 0.000 0.194 165 E C 2.287 178.877 176.600 -0.018 0.000 0.994 165 E CA 1.714 58.110 56.400 -0.006 0.000 0.801 165 E CB -0.103 29.598 29.700 0.000 0.000 0.743 165 E HN 0.691 nan 8.360 nan 0.000 0.453 166 E N 0.215 120.398 120.200 -0.030 0.000 2.038 166 E HA -0.217 4.022 4.350 -0.184 0.000 0.195 166 E C 2.191 178.726 176.600 -0.109 0.000 1.000 166 E CA 1.408 57.785 56.400 -0.040 0.000 0.803 166 E CB -0.117 29.572 29.700 -0.019 0.000 0.750 166 E HN 0.330 nan 8.360 nan 0.000 0.448 167 I N 0.689 121.111 120.570 -0.247 0.000 2.226 167 I HA -0.224 3.835 4.170 -0.184 0.000 0.245 167 I C 1.427 177.485 176.117 -0.098 0.000 1.100 167 I CA 0.996 62.127 61.300 -0.282 0.000 1.374 167 I CB -0.077 37.722 38.000 -0.335 0.000 1.057 167 I HN 0.008 nan 8.210 nan 0.000 0.413 168 K N 0.000 120.366 120.400 -0.057 0.000 2.780 168 K HA 0.000 4.209 4.320 -0.184 0.000 0.191 168 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 168 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543